2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-3-amine

C16H22BrN3O — CID 107915847

IUPAC2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-3-amine
SMILESCCNC(CC)C(C)c1nc(-c2ccc(C)cc2Br)no1
InChIInChI=1S/C16H22BrN3O/c1-5-14(18-6-2)11(4)16-19-15(20-21-16)12-8-7-10(3)9-13(12)17/h7-9,11,14,18H,5-6H2,1-4H3
InChIKeyHERZWLMBZXSDJB-UHFFFAOYSA-N
MW352.28 g/mol
LogP4.30
Rot. Bonds6

About 2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-3-amine

2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-3-amine (PubChem CID 107915847) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-3-amine.

Molecular Properties

Compound Name2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-3-amine
PubChem CID107915847
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-3-amine
SMILESCCNC(CC)C(C)c1nc(-c2ccc(C)cc2Br)no1
InChIInChI=1S/C16H22BrN3O/c1-5-14(18-6-2)11(4)16-19-15(20-21-16)12-8-7-10(3)9-13(12)17/h7-9,11,14,18H,5-6H2,1-4H3
InChIKeyHERZWLMBZXSDJB-UHFFFAOYSA-N
XLogP4.30
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-bromo-4-methylphenyl)-5-(1-bromopropyl)-1,2,4-oxadiazole
CID 107915033
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 107915811
N-ethyl-2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 104791003
2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine
CID 107282889
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 114015423
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine
CID 63559733
(1S)-1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107915239
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104881068
N-ethyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pentan-3-amine
CID 63560095
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 114015498
N-ethyl-2-[3-(6-methoxypyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 103375338
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 114015509

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-3-amine?
The IUPAC name of 2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-3-amine (CID 107915847) is 2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-3-amine.
What is the SMILES notation for 2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-3-amine?
The canonical SMILES for 2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-3-amine is CCNC(CC)C(C)c1nc(-c2ccc(C)cc2Br)no1.
What is the InChIKey of 2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-3-amine?
The InChIKey is HERZWLMBZXSDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-5-14(18-6-2)11(4)16-19-15(20-21-16)12-8-7-10(3)9-13(12)17/h7-9,11,14,18H,5-6H2,1-4H3.
What are the key properties of 2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-3-amine?
2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-3-amine has a molecular weight of 352.28 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-3-amine is sourced from PubChem (CID 107915847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).